BIRD-PRD_001092: D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-c...

基本情報

• 登録情報: データベース: 生物学的重要分子辞書 (BIRD) / ID: PRD_001092
• 状態: 状態: REF ONLY
• 名称: D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-cysteinamide

BIRD information

• タイプ: ペプチド様 / トロンビン阻害剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• D-Phe-Pro-D-Arg-Cys inhibitor (PDB)
• fPRC (PDB)

Annotation

• 分子機能: Inhibitor of Thrombin, EC: 3.4.21.5EC: Inhibitor of Thrombin, EC: 3.4.21.5 / 情報源: PubMed: 22457833

External info

• BindingMoad: 3U8T

Family

DP-P-DR-DT based inhibitors

D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-D-threoninamide / D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-cysteinamide / D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-isoleucinamide

Chemical information

組成

組成式: C₂₃H₃₇N₈O₄S / 化学式量: 521.656

• その他: タイプ: peptide-like

履歴

• 外部リンク: UniChem / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)NC(C(=O)N)CS)CCCNC(=[NH2+])/N)C2N(C(=O)C(N)Cc1ccccc1)CCC2
• CACTVS 3.370: N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CS)C(N)=O
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CS)C(=O)N)N

SMILES CANONICAL

• CACTVS 3.370: N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CS)C(N)=O
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CS)C(=O)N)N

InChI

• InChI 1.03: InChI=1S/C23H36N8O4S/c24-15(12-14-6-2-1-3-7-14)22(35)31-11-5-9-18(31)21(34)29-16(8-4-10-28-23(26)27)20(33)30-17(13-36)19(25)32/h1-3,6-7,15-18,36H,4-5,8-13,24H2,(H2,25,32)(H,29,34)(H,30,33)(H4,26,27,28)/p+1/t15-,16+,17+,18-/m0/s1

InChIKey

• InChI 1.03: KZWXEQJFUHVIQG-MLHJIOFPSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-cysteinamide
• OpenEye OEToolkits 1.7.6: [azanyl-[[(4R)-5-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-[[(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

PDBエントリ

全1件を表示しています

PDB-3u8t:
Human thrombin complexed with D-Phe-Pro-D-Arg-Cys